Quasi-classical trajectory stereodynamics study of the Lif + HF(v = 0, j = 0) → LiF + H reaction

摘要

In this work, quasi-classical trajectory (QCT) calculations for the Li + HF (v = 0, j = 0) → LiF + H reaction, on the Aguado-Paniagua2-potential energy surface (AP2-PES) constructed by Aguado et al. (Aguado et al., J Chem Phys 1997, 107, 10085), have been performed to study the vector properties of the products. The dihedral angle distribution P(φ_r) characterizing the k-k′-j′ correlation and the P(θ _r) distribution characterizing the k-j′ correlation are calculated and discussed. Furthermore, the angular distribution P(θ_r, φ_r) of product rotational vectors plotted in polar form inθ_r and φ_r is presented. Finally, the average rotational alignment factor is calculated over a collision energy range of 20-450 meV to investigate the variation of the rotational alignment with collision energy.